ArticleJournal of molecular modeling2017
A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes.
Article in Journal of molecular modeling, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Interacting Quantum Atoms-A Review.Molecules (Basel, Switzerland) · 2020Review
- Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-β-lactamase.RSC advances · 2020Article
- Does the Intra-Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?ChemistryOpen · 2019Article
- A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl.Theoretical chemistry accounts · 2019Article
- Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?Journal of molecular modeling · 2018Article
- Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV-1 Protease.Chemistry (Weinheim an der Bergstrasse, Germany) · 2018Article
- An interacting quantum atom study of model SJournal of computational chemistry · 2018Article
- The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change.Theoretical chemistry accounts · 2017Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this paper, we investigate the reaction mechanism for the synthesis of new functionalized chiral hydroxyamides theoretically, using a concerted density functional theory (DFT)-conceptual DFT-quantum theory of atoms-in-molecules (QTAIM) approach, which casts light on the main physicochemical properties responsible for the observed selectivity. We use a particular nucleophilic addition step to illustrate the strengths of this general strategy, which could, in principle, be applied to unravel the main features of any chemical synthesis.
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Registered trials
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